Mrv1909 12201918112D          

 57 58  0  0  0  0            999 V2000
   -4.7798    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939    6.1876    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649   -6.1876    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6189    5.3626    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9689    5.3626    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399   -5.3626    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1899   -5.3626    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9373   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939    7.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6189    6.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2229    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9689    6.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7798    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649   -7.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399   -6.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1899   -6.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3509    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4944    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7939    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4929    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9360    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2074    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9219    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939    5.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0654    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2229   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0654    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649   -5.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7798    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 53  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  2  0  0  0  0
  2 44  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  2  0  0  0  0
  3 56  1  0  0  0  0
  4 44  1  0  0  0  0
  5 44  1  0  0  0  0
  6 56  1  0  0  0  0
  7 56  1  0  0  0  0
  8 31  2  0  0  0  0
  9 35  2  0  0  0  0
 10 43  2  0  0  0  0
 11 45  2  0  0  0  0
 12 48  1  0  0  0  0
 15 48  2  0  0  0  0
 17 57  2  0  0  0  0
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 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 23 34  1  0  0  0  0
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 49 51  2  0  0  0  0
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 50 56  1  0  0  0  0
 51 54  1  0  0  0  0
 52 55  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03557

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)C(CS)NC(=O)CCCCCNC(=O)[C@H](CC1=CC=C(C=C1)C(F)(F)P(O)(O)=O)NC(=O)C(CC(O)=O)NC(=O)CC1=CC=C(C=C1)C(F)(F)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H41F4N5O13P2S/c33-31(34,55(49,50)51)20-9-5-18(6-10-20)14-22(29(47)38-13-3-1-2-4-25(42)40-24(17-57)28(37)46)41-30(48)23(16-27(44)45)39-26(43)15-19-7-11-21(12-8-19)32(35,36)56(52,53)54/h5-12,22-24,57H,1-4,13-17H2,(H2,37,46)(H,38,47)(H,39,43)(H,40,42)(H,41,48)(H,44,45)(H2,49,50,51)(H2,52,53,54)/t22-,23?,24?/m0/s1

> <INCHI_KEY>
JNKZDIBIDJQPGC-BOMBAVFCSA-N

> <FORMULA>
C32H41F4N5O13P2S

> <MOLECULAR_WEIGHT>
873.7

> <EXACT_MASS>
873.183292957

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.343065704690814

> <JCHEM_AVERAGE_POLARIZABILITY>
77.99449031303072

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(1S)-1-({5-[(1-carbamoyl-2-sulfanylethyl)carbamoyl]pentyl}carbamoyl)-2-{4-[difluoro(phosphono)methyl]phenyl}ethyl]carbamoyl}-3-(2-{4-[difluoro(phosphono)methyl]phenyl}acetamido)propanoic acid

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
-0.7748494620000002

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
0.7919434038213762

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.19000691563945296

> <JCHEM_POLAR_SURFACE_AREA>
311.84999999999985

> <JCHEM_REFRACTIVITY>
194.36440000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03557

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02927

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[[(2S)-1-[[6-[(1-Amino-1-oxo-3-sulfanylpropan-2-yl)amino]-6-oxohexyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[2-[4-[difluoro(phosphono)methyl]phenyl]acetyl]amino]-4-oxobutanoic acid

$$$$